Transition State Search

The Transition State Search workflow in QpiAI-Pharma provides a sophisticated multi-stage approach to locate and characterize transition states in chemical reactions. This workflow combines initial DFT optimization with advanced metadynamics reaction path finding to deliver comprehensive guess transition state search.

Workflow Architecture

Reactant Structure     Product Structure
        │                      │
        ▼                      ▼
┌─────────────────┐    ┌─────────────────┐
│   Node 1 (DFT)  │    │   Node 2 (DFT)  │
│ Reactant Opt.   │    │ Product Opt.    │
└─────────────────┘    └─────────────────┘
        │                      │
        │ optimized            │ optimized
        │ reactant             │ product
        └──────────┬───────────┘
                   ▼
            ┌─────────────────┐
            │   Node 3 (XTB)  │
            │    TS Search    │
            └─────────────────┘
                    │
                    ▼
            Transition State Results

Execution

Once all nodes are configured and registered, the workflow can be executed by clicking the “Execute Workflow” button.